GENERAL INFO

Title: 000242585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.705631650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4504 -5.1391 0.1759 6.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2554 -104.6143 -115.5266 -19.3143 0.7732 -0.5500

JOB |

Energies

Energy Value Units
SCF Done: -858.705622454 Eh
Zero-point correction 0.243683 Eh
Thermal correction to Energy 0.260151 Eh
Thermal correction to Enthalpy 0.261095 Eh
Thermal correction to Gibbs Free Energy 0.198167 Eh
Sum of electronic and zero-point Energies -858.461939 Eh
Sum of electronic and thermal Energies -858.445471 Eh
Sum of electronic and thermal Enthalpies -858.444527 Eh
Sum of electronic and thermal Free Energies -858.507456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3189 -5.2280 0.0089 6.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6834 -105.8169 -115.5521 18.1651 -0.0410 -0.0017

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